CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105597 (5797)

Formula C₂₃H₂₅N₅O₆

MW 467.48

InChIKey WHPNNLNICFSLDK-CJPCPUDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.22

logP 2.47

PSA 178.71

MR 126.196

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.45085

PM7_Total_Energy_ev -5866.67648

PM7_Electronic_Energy_ev -55880.88601

PM7_Dipole_Debye 5.40839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.164

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 399.95

PM7_COSMO_Volue_cubic_ang 548.58

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 8.164

PM7_Energy_Gap_ev 7.414

PM7_Global_Hardness_ev 3.707

PM7_Global_Softness_ev 0.2697599136768276

PM7_Chemical_Potential_ev -4.457

PM7_Electronigativity_ev 4.457

PM7_Back_Donation_Energy_ev -0.92675

PM7_Electrophilicity_ev 2.679369975721608

OPENEYE_Name (2~{S})-2-[[2-amino-4-[methyl-[(2-methyl-4-oxo-3~{H}-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid

SMILES c1cc(cc(c1C(=O)NC(C(=O)O)CCC(=O)O)N)N(C)Cc2ccc3c(c2)c(=O)[nH]c(n3)C

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1N)N(Cc1ccc2c(c1)c(=O)[nH]c(n2)C)C

InChI 1/C23H25N5O6/c1-12-25-18-6-3-13(9-16(18)22(32)26-12)11-28(2)14-4-5-15(17(24)10-14)21(31)27-19(23(33)34)7-8-20(29)30/h3-6,9-10,19H,7-8,11,24H2,1-2H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/f/h26-27,29,33H

InChI_3D 1S/C23H25N5O6/c1-12-25-18-6-3-13(9-16(18)22(32)26-12)11-28(2)14-4-5-15(17(24)10-14)21(31)27-19(23(33)34)7-8-20(29)30/h3-6,9-10,19H,7-8,11,24H2,1-2H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/t19-/m0/s1

AuxInfo 1/1/N:18,19,2,4,1,3,22,21,5,6,20,14,9,11,8,7,12,10,23,16,15,13,17,26,24,25,27,28,31,33,30,29,32,34/E:(29,30)(33,34)/F:18,19,2,4,1,3,22,21,5,6,20,14,9,11,8,7,12,10,23,16,15,13,17,26,24,25,27,28,33,31,30,29,34,32/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1;s2d5;s3d7;s4d6;s6d8;s7;;s8;;;s14;;s9;s16;s21;s17s22;s10d14;s13s14;s12;s15s23;s11s19s20;d13;d15;d16;d17;s16;s17;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s26;s26;s27;s33;s34;/rC:-.8572,-3.5026,0;0,1.0056,0;.8679,1.5135,0;-.8631,-2.5025,0;.8679,-.4977,0;-2.5982,-2.5077,0;1.7371,0,0;-1.7263,-4.0077,0;;1.7358,1.0056,0;-1.7291,-2.0025,0;-2.6012,-3.5128,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7204,-5.0077,0;-1.8339,-8.5084,0;.1544,-6.4967,0;4.3394,1.5082,0;-2.5973,-.5038,0;-.8653,-.5013,0;-1.8398,-7.5084,0;-1.8456,-6.5084,0;-.8456,-6.5026,0;2.6012,1.5123,0;3.4748,.0023,0;-3.4657,-4.0153,0;-.8515,-5.5026,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-2.5835,-5.5127,0;-.9649,-9.0033,0;.6493,-5.6278,0;-2.697,-9.0135,0;.6594,-7.3598,0;-.4231,-3.7507,0;-.4337,1.2543,0;.8679,2.0135,0;-.4308,-2.2513,0;.8677,-.9977,0;-3.0312,-2.2577,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;-2.8467,-.9372,0;-2.348,-.0704,0;-3.0307,-.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.3398,-7.5055,0;-2.3397,-7.5113,0;-1.8485,-6.0084,0;-2.3456,-6.5114,0;-.8427,-7.0026,0;3.9078,-.2477,0;-3.4643,-4.5153,0;-3.8995,-3.7666,0;-.42,-5.25,0;-2.694,-9.5135,0;1.1594,-7.3568,0;

Duplicates CHEMBL105597

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105597.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105597.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105597.sdf

Formula	C₂₃H₂₅N₅O₆
MW	467.48
InChIKey	WHPNNLNICFSLDK-CJPCPUDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.22
logP	2.47
PSA	178.71
MR	126.196
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.45085
PM7_Total_Energy_ev	-5866.67648
PM7_Electronic_Energy_ev	-55880.88601
PM7_Dipole_Debye	5.40839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.164
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	399.95
PM7_COSMO_Volue_cubic_ang	548.58
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	8.164
PM7_Energy_Gap_ev	7.414
PM7_Global_Hardness_ev	3.707
PM7_Global_Softness_ev	0.2697599136768276
PM7_Chemical_Potential_ev	-4.457
PM7_Electronigativity_ev	4.457
PM7_Back_Donation_Energy_ev	-0.92675
PM7_Electrophilicity_ev	2.679369975721608
OPENEYE_Name	(2~{S})-2-[[2-amino-4-[methyl-[(2-methyl-4-oxo-3~{H}-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid
SMILES	c1cc(cc(c1C(=O)NC(C(=O)O)CCC(=O)O)N)N(C)Cc2ccc3c(c2)c(=O)[nH]c(n3)C
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1N)N(Cc1ccc2c(c1)c(=O)[nH]c(n2)C)C
InChI	1/C23H25N5O6/c1-12-25-18-6-3-13(9-16(18)22(32)26-12)11-28(2)14-4-5-15(17(24)10-14)21(31)27-19(23(33)34)7-8-20(29)30/h3-6,9-10,19H,7-8,11,24H2,1-2H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/f/h26-27,29,33H
InChI_3D	1S/C23H25N5O6/c1-12-25-18-6-3-13(9-16(18)22(32)26-12)11-28(2)14-4-5-15(17(24)10-14)21(31)27-19(23(33)34)7-8-20(29)30/h3-6,9-10,19H,7-8,11,24H2,1-2H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/t19-/m0/s1
AuxInfo	1/1/N:18,19,2,4,1,3,22,21,5,6,20,14,9,11,8,7,12,10,23,16,15,13,17,26,24,25,27,28,31,33,30,29,32,34/E:(29,30)(33,34)/F:18,19,2,4,1,3,22,21,5,6,20,14,9,11,8,7,12,10,23,16,15,13,17,26,24,25,27,28,33,31,30,29,34,32/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1;s2d5;s3d7;s4d6;s6d8;s7;;s8;;;s14;;s9;s16;s21;s17s22;s10d14;s13s14;s12;s15s23;s11s19s20;d13;d15;d16;d17;s16;s17;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s26;s26;s27;s33;s34;/rC:-.8572,-3.5026,0;0,1.0056,0;.8679,1.5135,0;-.8631,-2.5025,0;.8679,-.4977,0;-2.5982,-2.5077,0;1.7371,0,0;-1.7263,-4.0077,0;;1.7358,1.0056,0;-1.7291,-2.0025,0;-2.6012,-3.5128,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7204,-5.0077,0;-1.8339,-8.5084,0;.1544,-6.4967,0;4.3394,1.5082,0;-2.5973,-.5038,0;-.8653,-.5013,0;-1.8398,-7.5084,0;-1.8456,-6.5084,0;-.8456,-6.5026,0;2.6012,1.5123,0;3.4748,.0023,0;-3.4657,-4.0153,0;-.8515,-5.5026,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-2.5835,-5.5127,0;-.9649,-9.0033,0;.6493,-5.6278,0;-2.697,-9.0135,0;.6594,-7.3598,0;-.4231,-3.7507,0;-.4337,1.2543,0;.8679,2.0135,0;-.4308,-2.2513,0;.8677,-.9977,0;-3.0312,-2.2577,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;-2.8467,-.9372,0;-2.348,-.0704,0;-3.0307,-.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.3398,-7.5055,0;-2.3397,-7.5113,0;-1.8485,-6.0084,0;-2.3456,-6.5114,0;-.8427,-7.0026,0;3.9078,-.2477,0;-3.4643,-4.5153,0;-3.8995,-3.7666,0;-.42,-5.25,0;-2.694,-9.5135,0;1.1594,-7.3568,0;
Duplicates	CHEMBL105597
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105597.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105597.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105597.sdf